MMsINC Database Search


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MMsINC code: MMs00833602

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O2S/c1-15-5-7-17(8-6-15)23(21,22)20-12-10-19(11-13-20)14-16-4-2-3-9-18-16/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9521 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -2.48177	SlogP: 2.16292	Reactive groups: 0

Topological Properties
Globularity: 0.0918403	Sterimol/B1: 2.8487	Sterimol/B2: 2.95573	Sterimol/B3: 5.54759
Sterimol/B4: 6.24989	Sterimol/L: 16.8117

Surface and Volume Properties
Accessible surface: 579.03	Positive charged surface: 380.044	Negative charged surface: 198.986	Volume: 316.125
Hydrophobic surface: 510.813	Hydrophilic surface: 68.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00833603
CHEMDIV-ZINC00115743